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CAS 23085-60-1 Benzyl 2,4-dibromobutanoate molecular structure lightbox
CAS RN: 23085-60-1

Benzyl 2,4-dibromobutanoate

  • Product code: SSC-112516
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 0.25g, 1g, 5g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 23085-60-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Beijing Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry
5g ≥95% 0 Out of Stock Hong Kong Inquiry

23085-60-1 / benzyl 2,4-dibromobutanoate

Standard CAS: 23085-60-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
23085-60-1
Multi CAS
No
Molecular Formula
C11H12Br2O2
Molecular Weight
336.020000
Exact Mass
335.918360
SMILES
C1=CC=C(C=C1)COC(=O)C(CCBr)Br
InChI
InChI=1S/C11H12Br2O2/c12-7-6-10(13)11(14)15-8-9-4-2-1-3-5-9/h1-5,10H,6-8H2
InChIKey
XQJJSEGHTSUQBZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
5
H-bond acceptors
2
Molar refractivity
67.36
TPSA
26.3

LogP / Solubility

WLOGP
3.28
MLOGP
2.9
XLogP3
3.6
Consensus LogP
3.26
Log S (ESOL)
-3.95
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.68
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.17
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.44

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2

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